Gaussian 09 GINC-KIMIK2075 CBGUSER 000225523 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.9863999999999 0 1 AuxInfo=1/0/N:12,8,11,9,7,6,10,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.1/rA:17ClClOO1N2C3C3C3C3C3C3CHHHHH/rB:;;;;s5;s1s6;s7;s2s8;s3s4s6;s5s9;s3;s8;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20132.inp" -scrdir="/scratch/" chk=000225523.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225523 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 4 5 5 6 6 7 8 8 9 11 12 12 12 7 9 10 12 10 6 11 7 10 8 9 13 11 14 15 16 17 1.7039 1.7081 1.3745 1.4549 1.2016 1.3573 1.3517 1.4081 1.5033 1.3995 1.3956 1.0931 1.4126 1.0993 1.0946 1.0946 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 10 6 5 5 7 1 1 6 7 7 9 2 2 8 3 3 4 5 5 9 3 3 3 15 15 16 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 11 7 10 10 6 8 8 9 13 13 8 11 11 4 6 6 9 14 14 15 16 17 16 17 17 116.4317 118.1704 122.7014 116.4496 120.8475 119.8351 120.6781 119.4867 117.4515 121.0793 121.4689 120.0766 119.5006 120.4225 123.647 107.1904 129.1315 121.7606 116.7444 121.495 109.308 109.8422 102.2867 110.9883 111.9895 112.0624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 12 12 10 10 10 11 11 6 6 5 5 10 10 5 5 7 7 1 1 6 6 7 7 13 13 2 2 8 8 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 12 12 12 6 6 11 11 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 4 6 15 16 17 7 10 9 14 1 8 1 8 3 4 3 4 9 13 9 13 2 11 2 11 5 14 5 14 1.8036 179.9406 65.0662 -56.9328 -176.0944 -0.7417 178.8142 0.0233 -179.9613 -178.8678 0.9868 1.5952 -178.5502 118.6602 -63.3392 -61.775 116.2256 179.374 -0.4154 -0.4793 179.7313 179.9915 -0.1981 -0.22 179.5904 -179.7412 0.2427 0.4473 -179.5688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 82 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20365 LenC2= 3680 LenP2D= 12334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.53D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00845 0.01602 0.02013 0.02027 0.02059 0.02089 0.02105 0.02130 0.02229 0.03114 0.05569 0.10205 0.10600 0.14677 0.15971 0.16003 0.16016 0.16105 0.17325 0.23152 0.24022 0.24420 0.24954 0.25054 0.25192 0.25532 0.28387 0.28649 0.33090 0.33784 0.34110 0.34239 0.34289 0.34530 0.35317 0.38302 0.41289 0.44208 0.45396 0.45935 0.52235 0.53414 0.54303 0.98203 RFO step: Lambda=-2.38526098D-07. 1 2 3 0.00170695 0.00000263 0.00000000 0.00000194 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 3.42851 3.42434 2.62154 2.80856 2.35808 2.58180 2.56616 2.67633 2.85641 2.66492 2.65964 2.06495 2.66931 2.06721 2.08351 2.08383 2.07526 2.01875 2.08989 2.11216 2.00998 2.16056 2.12541 2.06045 2.09682 2.05053 2.11194 2.12072 2.09137 2.09314 2.09866 2.17424 1.92843 2.18014 2.11821 2.04440 2.12058 1.91968 1.91939 1.82573 1.91019 1.94436 1.94314 -0.03276 3.13692 1.04141 -1.06357 3.13131 0.01352 3.12309 -0.00878 3.13471 3.10162 -0.00564 -0.00511 -3.11236 2.09637 -1.01702 -1.07824 2.09156 -3.11531 0.02269 -0.00680 3.13121 -3.13660 0.01143 0.00860 -3.12656 -3.13907 0.00054 -0.00391 3.13570 -0.00004 0.00005 0.00031 -0.00005 0.00006 -0.00006 -0.00004 0.00002 -0.00006 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00009 0.00000 0.00009 -0.00003 0.00001 0.00002 0.00002 0.00002 0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00035 -0.00018 0.00075 -0.00028 0.00020 -0.00011 -0.00015 0.00000 -0.00006 0.00002 -0.00012 0.00008 0.00017 0.00001 0.00005 0.00006 0.00004 -0.00036 0.00023 0.00002 -0.00018 0.00017 0.00040 -0.00009 -0.00032 0.00040 -0.00026 -0.00013 -0.00005 0.00027 -0.00022 -0.00031 0.00002 0.00029 -0.00011 0.00004 0.00007 0.00031 0.00003 0.00008 -0.00017 -0.00002 -0.00021 -0.00005 0.00019 -0.00376 -0.00376 -0.00358 0.00022 0.00041 -0.00009 0.00009 -0.00040 -0.00025 -0.00059 -0.00044 0.00261 0.00286 0.00280 0.00305 0.00027 0.00005 0.00014 -0.00008 -0.00013 -0.00001 0.00009 0.00021 0.00010 -0.00009 -0.00001 -0.00020 0.00005 0.00021 0.00017 -0.00001 -0.00010 0.00000 -0.00003 0.00007 -0.00023 0.00000 0.00000 -0.00003 -0.00008 -0.00001 -0.00003 -0.00001 0.00001 0.00010 0.00005 -0.00007 0.00007 0.00000 0.00001 -0.00010 0.00007 -0.00014 0.00008 0.00006 -0.00009 -0.00005 0.00014 -0.00016 -0.00004 0.00020 -0.00006 0.00004 0.00003 0.00002 0.00002 0.00017 -0.00009 -0.00004 -0.00007 0.00002 -0.00005 -0.00106 -0.00098 -0.00100 -0.00001 -0.00005 0.00013 -0.00034 -0.00054 0.00006 -0.00049 0.00011 0.00097 0.00091 0.00092 0.00086 0.00035 0.00061 -0.00023 0.00003 0.00050 0.00035 0.00024 0.00009 -0.00046 0.00003 -0.00030 0.00019 -0.00030 0.00002 0.00092 -0.00029 0.00010 -0.00010 -0.00018 0.00008 -0.00029 0.00002 -0.00011 0.00005 0.00009 0.00000 0.00002 0.00005 0.00005 -0.00026 0.00028 -0.00005 -0.00011 0.00017 0.00041 -0.00019 -0.00024 0.00026 -0.00018 -0.00008 -0.00014 0.00022 -0.00008 -0.00047 -0.00003 0.00049 -0.00017 0.00007 0.00010 0.00033 0.00005 0.00025 -0.00026 -0.00006 -0.00028 -0.00003 0.00014 -0.00482 -0.00474 -0.00458 0.00022 0.00036 0.00003 -0.00025 -0.00094 -0.00019 -0.00108 -0.00033 0.00358 0.00378 0.00372 0.00392 0.00062 0.00066 -0.00009 -0.00005 0.00038 0.00033 0.00034 0.00029 -0.00036 -0.00006 -0.00031 -0.00002 3.42821 3.42436 2.62246 2.80827 2.35819 2.58170 2.56598 2.67641 2.85612 2.66494 2.65953 2.06500 2.66939 2.06721 2.08353 2.08388 2.07530 2.01848 2.09017 2.11211 2.00987 2.16073 2.12583 2.06026 2.09658 2.05079 2.11175 2.12064 2.09123 2.09336 2.09858 2.17377 1.92840 2.18063 2.11803 2.04447 2.12068 1.92001 1.91943 1.82598 1.90993 1.94431 1.94287 -0.03280 3.13706 1.03659 -1.06830 3.12673 0.01373 3.12345 -0.00875 3.13445 3.10068 -0.00582 -0.00619 -3.11269 2.09995 -1.01324 -1.07452 2.09548 -3.11469 0.02335 -0.00688 3.13116 -3.13622 0.01176 0.00894 -3.12627 -3.13943 0.00048 -0.00423 3.13568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000312 0.000046 0.009935 0.001707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.782618e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 4 5 5 6 6 7 8 8 9 11 12 12 12 7 9 10 12 10 6 11 7 10 8 9 13 11 14 15 16 17 1.8143 1.8121 1.3873 1.4862 1.2478 1.3662 1.358 1.4163 1.5115 1.4102 1.4074 1.0927 1.4125 1.0939 1.1025 1.1027 1.0982 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 10 6 5 5 7 1 1 6 7 7 9 2 2 8 3 3 4 5 5 9 3 3 3 15 15 16 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 11 7 10 10 6 8 8 9 13 13 8 11 11 4 6 6 9 14 14 15 16 17 16 17 17 115.6656 119.7418 121.018 115.1634 123.7912 121.7773 118.0554 120.1392 117.4865 121.0051 121.5081 119.8264 119.9283 120.2442 124.575 110.4908 124.913 121.3643 117.1354 121.5002 109.9896 109.9728 104.6065 109.4458 111.4038 111.3339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 12 12 10 10 10 11 11 6 6 5 5 10 10 5 5 7 7 1 1 6 6 7 7 13 13 2 2 8 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 12 12 12 6 6 11 11 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 4 6 15 16 17 7 10 9 14 1 8 1 8 3 4 3 4 9 13 9 13 2 11 2 11 5 14 5 -1.8772 179.7324 59.6682 -60.9378 179.4107 0.7744 178.94 -0.5033 179.6055 177.7095 -0.323 -0.2926 -178.3251 120.1131 -58.2707 -61.7786 119.8376 -178.4941 1.3003 -0.3893 179.405 -179.7137 0.6547 0.493 -179.1386 -179.8555 0.031 -0.2242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.9863999999999 AuxInfo=1/0/N:12,8,11,9,7,6,10,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.1/rA:17ClClOO1N2C3C3C3C3C3C3CHHHHH/rB:;;;;s5;s1s6;s7;s2s8;s3s4s6;s5s9;s3;s8;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.391740 0.000000 2.962317 6.519956 0.000000 3.878082 6.744749 2.272325 0.000000 3.974824 3.967439 3.324531 3.089352 0.000000 2.696879 4.443218 2.317497 2.446186 1.357275 0.000000 1.703877 3.973680 2.934182 3.496891 2.426927 1.408091 0.000000 2.700948 2.693462 4.238220 4.730242 2.831338 2.425143 1.399508 0.000000 3.973922 1.708077 4.848930 5.068639 2.415095 2.736039 2.388996 1.395644 0.000000 3.032653 5.945228 1.374545 1.201591 2.433070 1.503324 2.532492 3.810217 4.238811 0.000000 4.458827 2.699845 4.458623 4.374807 1.351733 2.324147 2.756210 2.437165 1.412575 3.679804 0.000000 4.006285 7.971885 1.454921 2.705157 4.612903 3.685870 4.316002 5.658479 6.294319 2.405527 5.831369 0.000000 2.882167 2.874602 4.991925 5.624077 3.924478 3.425356 2.175567 1.093144 2.176159 4.704489 3.437345 6.360428 0.000000 5.557175 2.880839 5.332836 5.092925 2.091181 3.306161 3.855206 3.440724 2.196887 4.524163 1.099300 6.642727 4.359685 0.000000 4.924123 8.359887 2.089966 2.767398 4.719681 4.061369 4.957299 6.253308 6.687685 2.721868 6.006879 1.094559 7.063309 6.679046 0.000000 3.987593 8.389217 2.096675 2.645677 5.081090 4.038300 4.553546 5.948443 6.695676 2.671615 6.306840 1.094593 6.585929 7.166453 1.804012 0.000000 4.219417 8.332526 1.998919 3.748548 5.267499 4.307563 4.720047 5.994050 6.714970 3.252695 6.381538 1.095643 6.585798 7.215931 1.815647 1.816454 0.000000 1.4910352 0.4015101 0.3374013 -10.04112 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0.17562 0.28774 -0.63921 0.06395 0.35114 0.24323 -0.73189 0.42420 -0.61829 -0.04252 -0.27604 0.19570 -0.15782 -0.74194 0.06499 0.33543 0.34008 0.16466 -0.12381 -0.24575 -0.23819 -0.10651 0.21982 0.02986 -0.10541 -0.42152 0.14551 -0.27248 0.11535 0.12494 -0.02971 0.10400 -0.19143 -0.99598 -0.73734 -0.83767 0.15566 -0.10635 -0.19421 -0.43473 -0.22357 0.05080 -0.71181 -0.80507 -0.64299 -1.91655 -0.73503 -0.34169 -0.69380 -0.01361 0.08000 0.27229 0.10290 -0.00339 -0.01825 -0.01294 -0.00259 0.01706 0.04815 -0.02253 -0.00324 -0.01975 0.01209 -0.12346 0.00258 -0.02251 -0.02854 -0.01523 0.00155 0.04461 0.00635 -0.00487 -0.00061 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74382 1.22403 0.97467 1.00914 1.09469 0.92089 1.79693 1.79201 1.79994 0.22699 0.22755 0.22727 0.85837 0.79437 0.89074 0.78384 0.69767 0.88645 0.74382 1.22403 0.97453 1.00959 1.09149 0.92742 1.78301 1.80350 1.80236 0.22815 0.22676 0.22724 0.68117 0.93866 0.91984 0.50869 0.94264 0.94260 1.13238 0.85929 0.95289 0.87256 1.03351 1.25424 1.14745 0.21229 0.47027 0.31440 1.13247 0.85918 0.97855 0.83487 1.24785 1.00934 1.14780 0.34460 0.35131 0.25877 1.15979 0.83026 0.89469 0.75022 0.98058 1.04699 0.89157 -0.04484 0.20725 0.26771 1.17430 0.81389 0.76408 0.36242 0.90547 0.86473 0.83014 -0.02112 0.06588 0.17791 1.17434 0.81388 0.75389 0.62776 0.91934 0.85197 0.84162 -0.02064 0.03553 0.19163 1.17435 0.81403 0.75533 0.46774 0.90791 0.90760 0.81423 -0.07915 0.12291 0.18763 1.17437 0.81396 0.75940 0.58397 0.81400 0.93562 0.85672 -0.08344 0.01639 0.18746 1.17450 0.81385 0.80352 0.21421 0.91837 0.74945 0.82736 0.08564 0.17858 0.05939 1.17438 0.81408 0.76590 0.49248 0.87570 0.91327 0.80910 0.19108 0.16113 0.18540 1.17434 0.81433 0.75486 0.66199 0.67610 0.98457 0.98812 0.04879 0.19572 0.19881 0.50644 0.20670 0.50959 0.21608 0.51331 0.24173 0.51285 0.24318 0.51442 0.24951 -0.3245 1.0013 -2.3524 2.5772 -72.0040 -81.0690 -87.3695 -0.2995 -6.4446 0.5807 8.1435 -0.9215 -7.2220 -0.2995 -6.4446 0.5807 109.5981 -9.8875 10.2288 14.3933 -9.3207 -14.3583 9.6866 0.4809 4.7125 8.6775 -2745.9994 -611.2711 -352.2248 -58.7437 -63.2464 -34.3343 113.8177 -17.1156 126.3481 -552.0870 -557.2474 -160.0782 33.4792 0.1047 -8.4467 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.9863999999999 AuxInfo=1/0/N:12,8,11,9,7,6,10,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.1/rA:17ClClOO1N2C3C3C3C3C3C3CHHHHH/rB:;;;;s5;s1s6;s7;s2s8;s3s4s6;s5s9;s3;s8;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.555163 0.000000 3.220468 6.754123 0.000000 4.127597 6.837178 2.333734 0.000000 4.101051 4.073528 3.387729 3.020356 0.000000 2.829084 4.582525 2.382715 2.449677 1.366230 0.000000 1.814290 4.090082 3.063137 3.565314 2.422092 1.416255 0.000000 2.772549 2.793106 4.380467 4.776417 2.828783 2.449510 1.410213 0.000000 4.074955 1.812082 4.977940 5.066163 2.415784 2.771013 2.408656 1.407420 0.000000 3.225094 6.089701 1.387257 1.247843 2.430543 1.511547 2.582977 3.862555 4.279770 0.000000 4.583824 2.798747 4.556105 4.321737 1.357954 2.356141 2.769971 2.445154 1.412536 3.699179 0.000000 4.308511 8.226656 1.486224 2.757093 4.673929 3.761225 4.474578 5.832065 6.439783 2.432967 5.929105 0.000000 2.903591 2.950152 5.144354 5.687940 3.921455 3.446211 2.184101 1.092723 2.186863 4.761657 3.444754 6.557905 0.000000 5.677216 2.957756 5.410397 5.000963 2.096604 3.330023 3.863463 3.445084 2.192408 4.526646 1.093919 6.712397 4.364608 0.000000 5.207359 8.576076 2.131853 2.724295 4.753622 4.112955 5.084935 6.392576 6.796316 2.720231 6.069641 1.102546 7.226042 6.711683 0.000000 4.252906 8.634335 2.131769 2.763165 5.146223 4.115257 4.701156 6.108038 6.832942 2.729204 6.403294 1.102715 6.764504 7.237570 1.800306 0.000000 4.616996 8.687218 2.058650 3.818265 5.379309 4.439639 4.968690 6.272468 6.953311 3.307370 6.549025 1.098179 6.904934 7.348853 1.818058 1.817441 0.000000 1.3625391 0.3841910 0.3180910 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20365 LenC2= 3662 LenP2D= 12204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.62D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1394.06015913076 -1393.98501630135 0.075142829404 -1394.15741068468 -0.172394383332 -1394.14939680152 0.008013883166 -1394.24967628690 -0.100279485378 -1394.26169094582 -0.012014658920 -1394.26249203309 -0.000801087276 -1394.26282707185 -0.000335038759 -1394.26284367673 -0.000016604876 -1394.26284567137 -0.000001994647 -1394.26272242326 0.000123248118 -1394.26272244147 -0.000000018211 -1394.26272242171 0.000000019754 -1394.26272273202 -0.000000310303 -1394.26272273646 -0.000000004440 -1394.26272273663 -0.000000000176 -1394.26272273669 -0.000000000058 -1394.26272273670 -0.000000000012 -1394.26272274 18 1.390396308325e+03 -4.994841578601e+03 1.360022521959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 402653184 MDV= 344986355 LenX= 344986355 LenY= 344964598 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27658475e-01 3.93942989e-01 -9.25524975e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 0.024142763 0.043587875 -0.018045454 -0.049951801 -0.000125165 -0.004847951 -0.007588031 -0.005177055 -0.013087169 0.029941245 -0.003865048 0.065060595 0.000928497 -0.001083680 0.003724672 0.001536045 -0.004827524 0.006389705 -0.017985349 -0.028643761 0.012026110 0.000161331 0.005656390 -0.003053581 0.031861519 -0.007363315 0.007027430 -0.031252809 0.004065306 -0.051140898 -0.002344360 -0.005006133 0.001869561 0.003032185 0.000951961 -0.008155893 -0.000203440 0.000124724 0.000058011 0.000466634 0.002864454 -0.001691594 0.005142255 -0.003399170 0.002077753 0.005139911 0.002669644 0.002643065 0.006973405 -0.000429505 -0.000854363 0.065060595 0.018322385 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1394.27903721860 -1394.27915438632 -0.000117167720 -1394.27915484185 -0.000000455527 -1394.27915504289 -0.000000201044 -1394.27913146278 0.000023580112 -1394.27913162323 -0.000000160450 -1394.27913151157 0.000000111658 -1394.27913166894 -0.000000157366 -1394.27913167554 -0.000000006599 -1394.27913167607 -0.000000000536 -1394.27913167619 -0.000000000114 -1394.27913167620 -0.000000000010 -1394.27913167618 0.000000000016 -1394.27913168 13 1.389604257434e+03 -4.950117769183e+03 1.338169039464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 402653184 MDV= 344986355 LenX= 344986355 LenY= 344964598 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.18521 -0.14513 0.18111 -0.18384 -0.09212 -0.46384 0.11449 -0.18596 0.09467 0.02207 -0.13017 -0.04098 -0.23063 -1.04934 -0.56435 -0.84453 0.52093 -0.07107 -0.20968 -0.30021 -0.26995 0.09785 -0.80729 0.08763 0.86506 -1.81123 1.09317 -0.29049 -0.75407 0.05052 0.12194 0.28127 0.02112 -0.00147 -0.00933 -0.01185 -0.00375 0.01576 0.02380 -0.02785 -0.00219 -0.02567 0.01022 -0.12097 -0.01457 -0.02261 -0.02075 0.01195 0.00490 0.04099 0.01485 -0.00586 -0.00029 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74385 1.22399 0.97502 1.00959 1.09550 0.92617 1.79788 1.78912 1.80010 0.22738 0.22831 0.22767 0.86461 0.75067 0.88790 0.84538 0.70007 0.91482 0.74385 1.22400 0.97487 1.00997 1.09306 0.93046 1.78134 1.80333 1.80254 0.22886 0.22712 0.22755 0.65211 0.93220 0.91823 0.54871 0.96025 0.96330 1.13244 0.85925 0.95659 0.88468 1.01664 1.24981 1.14213 0.21339 0.46780 0.32570 1.13257 0.85911 0.98179 0.85872 1.25614 1.00455 1.10470 0.37732 0.36364 0.26101 1.15981 0.83024 0.89620 0.75454 0.97990 1.04160 0.88739 -0.03289 0.21092 0.26779 1.17434 0.81393 0.76506 0.38552 0.90429 0.85938 0.82108 -0.03585 0.04348 0.17703 1.17450 0.81387 0.74918 0.68918 0.90042 0.81556 0.82094 -0.01203 0.02153 0.19546 1.17438 0.81406 0.75874 0.47609 0.90360 0.91014 0.80341 -0.08521 0.11978 0.18932 1.17452 0.81395 0.75595 0.62698 0.77048 0.92329 0.84382 -0.06174 -0.00350 0.18413 1.17458 0.81389 0.80372 0.24724 0.89778 0.73986 0.81613 0.07267 0.18728 0.05077 1.17439 0.81409 0.76821 0.49534 0.86948 0.91869 0.80593 0.17838 0.15793 0.18395 1.17437 0.81434 0.75330 0.67357 0.65978 0.98123 0.98731 0.05208 0.19744 0.20119 0.50486 0.20218 0.51051 0.21017 0.50898 0.24170 0.50942 0.24381 0.51253 0.24860 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O N C C C C C C C H H H H H -0.008055 -0.021741 -0.248420 -0.199547 0.004502 0.091738 -0.168594 -0.064302 -0.027871 0.196072 -0.366392 -0.494623 0.292959 0.279327 0.249322 0.246763 0.238863 0.00000 1.39204889e-02 2.86487003e-01 -8.52290893e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0354 0.7282 -2.1663 2.2857 -71.2909 -81.5115 -88.0194 -0.4674 -6.5256 0.9054 8.9830 -1.2375 -7.7455 -0.4674 -6.5256 0.9054 137.0472 -16.6287 14.5309 16.4784 -11.0386 -14.1312 13.1377 -1.8923 6.1661 10.3903 -2857.7903 -678.6228 -353.6669 -60.5197 -54.6750 -24.6963 123.6627 -1.0975 139.7590 -589.1489 -581.8788 -171.9865 39.4910 3.7262 -4.9960 0 -1394.2791317 6.014E-9 8.453E-5 6.6786735,-0.9200765,-5.758597,-0.3475325,-4.8516381,0.6731717 C01 [X(C7H5Cl2N1O2)] 0.0139205 0.286487 -0.8522909 @ -0.000031355 -0.000024246 0.000017125 -0.000052455 0.000013648 -0.000015147 0.000218414 0.000004932 -0.000265277 0.000098111 -0.000007523 0.000019224 -0.000032200 0.000092458 -0.000029387 0.000037054 -0.000087873 0.000022205 0.000027687 0.000048864 -0.000063966 -0.000011427 -0.000044109 0.000024613 0.000084229 0.000016270 0.000003468 -0.000325008 0.000018288 0.000259154 0.000036354 -0.000034137 0.000031352 -0.000122685 -0.000000682 -0.000003380 -0.000003717 0.000004738 -0.000009112 0.000004858 0.000001094 0.000006847 0.000021568 0.000008064 0.000009486 0.000022177 -0.000002687 -0.000003470 0.000028396 -0.000007099 -0.000003736 200.9863999999999 AuxInfo=1/0/N:12,8,11,9,7,6,10,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.1/rA:17ClClOO1N2C3C3C3C3C3C3CHHHHH/rB:;;;;s5;s1s6;s7;s2s8;s3s4s6;s5s9;s3;s8;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000225523 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H5Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.9863999999999 0 1 AuxInfo=1/0/N:12,8,11,9,7,6,10,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.1/rA:17ClClOO1N2C3C3C3C3C3C3CHHHHH/rB:;;;;s5;s1s6;s7;s2s8;s3s4s6;s5s9;s3;s8;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2316.inp" -scrdir="/scratch/" chk=000225523-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225523 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000367 0.000105 0.087843 0.022611 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.066399e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 828.0653167013 146 332 146 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.9863999999999 AuxInfo=1/0/N:12,8,11,9,7,6,10,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.1/rA:17ClClOO1N2C3C3C3C3C3C3CHHHHH/rB:;;;;s5;s1s6;s7;s2s8;s3s4s6;s5s9;s3;s8;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.555163 0.000000 3.220468 6.754124 0.000000 4.127597 6.837178 2.333734 0.000000 4.101051 4.073528 3.387729 3.020356 0.000000 2.829085 4.582525 2.382715 2.449677 1.366229 0.000000 1.814290 4.090082 3.063137 3.565314 2.422092 1.416256 0.000000 2.772549 2.793107 4.380466 4.776416 2.828782 2.449510 1.410213 0.000000 4.074955 1.812082 4.977941 5.066162 2.415784 2.771013 2.408657 1.407420 0.000000 3.225093 6.089702 1.387257 1.247844 2.430543 1.511547 2.582977 3.862554 4.279770 0.000000 4.583824 2.798747 4.556105 4.321737 1.357954 2.356141 2.769972 2.445154 1.412536 3.699179 0.000000 4.308512 8.226657 1.486224 2.757094 4.673930 3.761225 4.474578 5.832065 6.439784 2.432967 5.929105 0.000000 2.903592 2.950152 5.144354 5.687939 3.921454 3.446211 2.184101 1.092723 2.186862 4.761657 3.444754 6.557905 0.000000 5.677216 2.957756 5.410397 5.000963 2.096604 3.330022 3.863463 3.445084 2.192408 4.526646 1.093918 6.712397 4.364607 0.000000 5.207359 8.576076 2.131853 2.724296 4.753622 4.112955 5.084935 6.392575 6.796316 2.720231 6.069641 1.102545 7.226042 6.711682 0.000000 4.252906 8.634335 2.131769 2.763164 5.146222 4.115257 4.701156 6.108037 6.832942 2.729203 6.403294 1.102716 6.764504 7.237570 1.800306 0.000000 4.616996 8.687219 2.058651 3.818265 5.379309 4.439639 4.968690 6.272468 6.953311 3.307370 6.549026 1.098178 6.904934 7.348853 1.818057 1.817441 0.000000 C7H5Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.9863999999999 AuxInfo=1/0/N:12,8,11,9,7,6,10,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.1/rA:17ClClOO1N2C3C3C3C3C3C3CHHHHH/rB:;;;;s5;s1s6;s7;s2s8;s3s4s6;s5s9;s3;s8;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 1.3625390 0.3841910 0.3180910 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20365 LenC2= 3662 LenP2D= 12204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.62D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1394.08299766062 -1393.89112438927 0.191873271353 -1394.14883105602 -0.257706666753 -1394.15882249571 -0.009991439686 -1394.27209991296 -0.113277417253 -1394.27713695661 -0.005037043655 -1394.27857985000 -0.001442893383 -1394.27899518881 -0.000415338810 -1394.27901602677 -0.000020837965 -1394.27901751552 -0.000001488750 -1394.27915341517 -0.000135899648 -1394.27915349462 -0.000000079451 -1394.27915323997 0.000000254653 -1394.27915361913 -0.000000379166 -1394.27915363919 -0.000000020056 -1394.27915364055 -0.000000001362 -1394.27915364071 -0.000000000162 -1394.27915364075 -0.000000000037 -1394.27915364072 0.000000000029 -1394.27915364 19 1.389604271220e+03 -4.950117887534e+03 1.338169145972e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255254. IVT= 84520 IEndB= 84520 NGot= 402653184 MDV= 344986119 LenX= 344986119 LenY= 344964362 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176080. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.05D-15 1.85D-09 XBig12= 3.07D+02 7.39D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.05D-15 1.85D-09 XBig12= 7.92D+01 2.30D+00. 51 vectors produced by pass 2 Test12= 9.05D-15 1.85D-09 XBig12= 9.22D-01 1.61D-01. 51 vectors produced by pass 3 Test12= 9.05D-15 1.85D-09 XBig12= 1.17D-03 4.15D-03. 46 vectors produced by pass 4 Test12= 9.05D-15 1.85D-09 XBig12= 2.64D-07 4.96D-05. 12 vectors produced by pass 5 Test12= 9.05D-15 1.85D-09 XBig12= 3.67D-11 8.12D-07. 3 vectors produced by pass 6 Test12= 9.05D-15 1.85D-09 XBig12= 1.99D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 265 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.079 8.510 105.364 3.093 -2.609 55.808 285.778 16.598 225.775 16.362 -16.321 101.816 (Enter /mnt/data/applications/G09/g09/l716.exe) PT513.500S Sat Dec 9 20:58:31 2017 -100.73355 -100.73198 -18.82382 -18.77823 -14.04373 -10.04822 -10.00905 -10.00562 -9.99147 -9.97622 -9.96825 -9.96048 -9.21241 -9.21083 -7.03841 -7.03695 -7.02440 -7.02388 -7.02281 -7.02219 -1.02608 -0.94837 -0.91432 -0.82711 -0.82107 -0.74327 -0.72862 -0.67541 -0.61777 -0.60055 -0.54681 -0.50304 -0.49390 -0.45830 -0.43507 -0.43394 -0.42425 -0.40986 -0.40433 -0.39490 -0.37855 -0.36192 -0.34067 -0.32911 -0.31924 -0.30458 -0.29435 -0.27352 -0.26981 -0.25906 -0.24726 -0.23618 -0.10498 -0.09294 -0.05868 -0.05216 -0.02263 0.03032 0.05134 0.08574 0.10686 0.12505 0.12839 0.15183 0.16003 0.16922 0.17512 0.21286 0.22565 0.22988 0.23937 0.24920 0.25212 0.25532 0.28026 0.29197 0.30161 0.30540 0.31481 0.33519 0.33743 0.35680 0.36108 0.37339 0.38718 0.39984 0.42237 0.43089 0.45170 0.47357 0.49050 0.52138 0.53621 0.58565 0.59184 0.61418 0.62758 0.64169 0.65397 0.66673 0.68673 0.69177 0.70648 0.72632 0.74103 0.78065 0.79977 0.82984 0.84532 0.85672 0.89906 0.91472 0.93302 0.97204 0.99509 1.02582 1.04073 1.06657 1.08344 1.13414 1.21163 1.22580 1.30259 1.39883 1.63989 1.67657 5.84539 5.85971 5.87439 5.87744 5.88362 5.89936 8.75884 8.84555 22.24012 22.43179 22.48640 22.50315 22.56600 22.60189 22.69269 31.48670 41.47721 41.51610 217.65556 217.76038 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O N C C C C C C C H H H H H -0.008022 -0.021729 -0.248401 -0.199543 0.004541 0.091840 -0.168727 -0.064285 -0.027889 0.195971 -0.366353 -0.494584 0.292958 0.279310 0.249309 0.246745 0.238859 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O O N C C C C C C C -0.008022 -0.021729 -0.248401 -0.199543 0.004541 0.091840 -0.168727 0.228672 -0.027889 0.195971 -0.087043 0.240330 0.00000 4.57707153e-02 6.54008591e-01 -6.15627364e-01 1.64078842e+02 8.50987212e+00 1.05363950e+02 3.09251214e+00 -2.60944767e+00 5.58078796e+01 -6.4204 -2.6051 0.0018 0.0022 0.0027 7.0567 26.3992 55.2400 83.3852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2035 55.2341 83.3747 93.2634 157.5220 170.8835 176.1860 213.8983 278.5224 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